tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C22H29BrN4O2 — CID 175739710

IUPACtert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cnc3ccc(Br)cc3n1)CC2
InChIInChI=1S/C22H29BrN4O2/c1-21(2,3)29-20(28)27-12-8-22(9-13-27)6-10-26(11-7-22)19-15-24-17-5-4-16(23)14-18(17)25-19/h4-5,14-15H,6-13H2,1-3H3
InChIKeyRXPLAKGOZZYHDL-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.01
Rot. Bonds1

About tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 175739710) has the molecular formula C22H29BrN4O2 and a molecular weight of 461.40 g/mol. Its IUPAC name is tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID175739710
Molecular FormulaC22H29BrN4O2
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Nametert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cnc3ccc(Br)cc3n1)CC2
InChIInChI=1S/C22H29BrN4O2/c1-21(2,3)29-20(28)27-12-8-22(9-13-27)6-10-26(11-7-22)19-15-24-17-5-4-16(23)14-18(17)25-19/h4-5,14-15H,6-13H2,1-3H3
InChIKeyRXPLAKGOZZYHDL-UHFFFAOYSA-N
XLogP5.01
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(7-bromoquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[7-[4-(3,3-dimethyl-2-oxobutyl)phenoxy]quinoxalin-2-yl]piperazine-1-carboxylate;1-(4-hydroxyphenyl)-3,3-dimethylbutan-2-one;methane
CID 161242631
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate
CID 146482013
tert-butyl 9-(1-methyl-6-oxopyridazin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 130449700
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
2-[4-(7-bromoquinoxalin-2-yl)piperazin-1-yl]ethyl-tert-butylcarbamic acid
CID 68505498
tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 167233385
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
CID 89265211
CID 89265211
tert-butyl 9-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 172834135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 175739710) is tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1cnc3ccc(Br)cc3n1)CC2.
What is the InChIKey of tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is RXPLAKGOZZYHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O2/c1-21(2,3)29-20(28)27-12-8-22(9-13-27)6-10-26(11-7-22)19-15-24-17-5-4-16(23)14-18(17)25-19/h4-5,14-15H,6-13H2,1-3H3.
What are the key properties of tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 461.40 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(7-bromoquinoxalin-2-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 175739710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).